N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C30H35F3N8O3 — CID 178090347

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 178090347) has the molecular formula C30H35F3N8O3 and a molecular weight of 612.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 178090347
• Molecular Formula: C30H35F3N8O3
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3nc4ccccc4n3CC(F)(F)F)n2)c(OCCOC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H35F3N8O3/c1-6-27(42)35-22-17-23(26(44-16-15-43-5)18-25(22)40(4)14-13-39(2)3)38-29-34-12-11-21(37-29)28-36-20-9-7-8-10-24(20)41(28)19-30(31,32)33/h6-12,17-18H,1,13-16,19H2,2-5H3,(H,35,42)(H,34,37,38)
• InChIKey: COUBQIJEHNFZGB-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 178090347) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3nc4ccccc4n3CC(F)(F)F)n2)c(OCCOC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is COUBQIJEHNFZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O3/c1-6-27(42)35-22-17-23(26(44-16-15-43-5)18-25(22)40(4)14-13-39(2)3)38-29-34-12-11-21(37-29)28-36-20-9-7-8-10-24(20)41(28)19-30(31,32)33/h6-12,17-18H,1,13-16,19H2,2-5H3,(H,35,42)(H,34,37,38).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 612.66 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methoxyethoxy)-5-[[4-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 178090347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).